1-benzoylpiperidine-4-sulfonic acid

C12H15NO4S — CID 19794472

IUPAC1-benzoylpiperidine-4-sulfonic acid
SMILESO=C(c1ccccc1)N1CCC(S(=O)(=O)O)CC1
InChIInChI=1S/C12H15NO4S/c14-12(10-4-2-1-3-5-10)13-8-6-11(7-9-13)18(15,16)17/h1-5,11H,6-9H2,(H,15,16,17)
InChIKeyRFSGXAYVLVRDND-UHFFFAOYSA-N
MW269.32 g/mol
LogP1.18
Rot. Bonds2

About 1-benzoylpiperidine-4-sulfonic acid

1-benzoylpiperidine-4-sulfonic acid (PubChem CID 19794472) has the molecular formula C12H15NO4S and a molecular weight of 269.32 g/mol. Its IUPAC name is 1-benzoylpiperidine-4-sulfonic acid.

Molecular Properties

Compound Name1-benzoylpiperidine-4-sulfonic acid
PubChem CID19794472
Molecular FormulaC12H15NO4S
Molecular Weight269.32 g/mol
Exact Mass269.07
IUPAC Name1-benzoylpiperidine-4-sulfonic acid
SMILESO=C(c1ccccc1)N1CCC(S(=O)(=O)O)CC1
InChIInChI=1S/C12H15NO4S/c14-12(10-4-2-1-3-5-10)13-8-6-11(7-9-13)18(15,16)17/h1-5,11H,6-9H2,(H,15,16,17)
InChIKeyRFSGXAYVLVRDND-UHFFFAOYSA-N
XLogP1.18
TPSA74.68 Ų
H-Bond Donors1
H-Bond Acceptors3
Rotatable Bonds2
Heavy Atoms18
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500269.32
LogP ≤ 51.18
H-Bond Donors ≤ 51
H-Bond Acceptors ≤ 103

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Sulfonic_acid_2', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 1-benzoylpiperidine-4-sulfonic acid?
The IUPAC name of 1-benzoylpiperidine-4-sulfonic acid (CID 19794472) is 1-benzoylpiperidine-4-sulfonic acid.
What is the SMILES notation for 1-benzoylpiperidine-4-sulfonic acid?
The canonical SMILES for 1-benzoylpiperidine-4-sulfonic acid is O=C(c1ccccc1)N1CCC(S(=O)(=O)O)CC1.
What is the InChIKey of 1-benzoylpiperidine-4-sulfonic acid?
The InChIKey is RFSGXAYVLVRDND-UHFFFAOYSA-N. The full InChI is InChI=1S/C12H15NO4S/c14-12(10-4-2-1-3-5-10)13-8-6-11(7-9-13)18(15,16)17/h1-5,11H,6-9H2,(H,15,16,17).
What are the key properties of 1-benzoylpiperidine-4-sulfonic acid?
1-benzoylpiperidine-4-sulfonic acid has a molecular weight of 269.32 g/mol, XLogP of 1.18, 2 rotatable bonds, 1 hydrogen bond donors, and 3 hydrogen bond acceptors.
Where does this data come from?
All data for 1-benzoylpiperidine-4-sulfonic acid is sourced from PubChem (CID 19794472), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).